PC-Compounds ::= { { id { id cid 138527 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 14, 20, 46, 20, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 41, 15, 16, 17, 42, 18, 43, 19, 44, 19, 45, 20 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -1783, 10, -3 }, { -76501, 10, -4 }, { -72999, 10, -4 }, { 42612, 10, -4 }, { 55999, 10, -4 }, { 30823, 10, -4 }, { 67894, 10, -4 }, { 17677, 10, -4 }, { 81068, 10, -4 }, { 5911, 10, -4 }, { 93007, 10, -4 }, { -7243, 10, -4 }, { 106138, 10, -4 }, { -30279, 10, -4 }, { -33798, 10, -4 }, { -39433, 10, -4 }, { -46472, 10, -4 }, { -52107, 10, -4 }, { -55626, 10, -4 }, { -68841, 10, -4 }, { 40699, 10, -4 }, { 43342, 10, -4 }, { 57671, 10, -4 }, { 55435, 10, -4 }, { 32595, 10, -4 }, { 30106, 10, -4 }, { 68255, 10, -4 }, { 66536, 10, -4 }, { 15825, 10, -4 }, { 18469, 10, -4 }, { 82264, 10, -4 }, { 80798, 10, -4 }, { 4952, 10, -4 }, { 78, 10, -2 }, { 93219, 10, -4 }, { 91997, 10, -4 }, { -6578, 10, -4 }, { -8852, 10, -4 }, { 106386, 10, -4 }, { 107605, 10, -4 }, { 11454, 10, -3 }, { -27078, 10, -4 }, { -3674, 10, -3 }, { -49047, 10, -4 }, { -58922, 10, -4 }, { -85387, 10, -4 } }, y { { 12632, 10, -4 }, { 86, 10, -4 }, { -19324, 10, -4 }, { -3199, 10, -4 }, { 2799, 10, -4 }, { 643, 10, -3 }, { -6559, 10, -4 }, { -172, 10, -4 }, { 2, 10, -2 }, { 9548, 10, -4 }, { -8982, 10, -4 }, { 3295, 10, -4 }, { -2178, 10, -4 }, { 7503, 10, -4 }, { -5072, 10, -4 }, { 14869, 10, -4 }, { -10279, 10, -4 }, { 9661, 10, -4 }, { -2914, 10, -4 }, { -8344, 10, -4 }, { -12287, 10, -4 }, { -6286, 10, -4 }, { 12132, 10, -4 }, { 5472, 10, -4 }, { 1539, 10, -3 }, { 9682, 10, -4 }, { -9512, 10, -4 }, { -15713, 10, -4 }, { -9027, 10, -4 }, { -3592, 10, -4 }, { 9467, 10, -4 }, { 2986, 10, -4 }, { 12948, 10, -4 }, { 18579, 10, -4 }, { -11921, 10, -4 }, { -18162, 10, -4 }, { 393, 10, -4 }, { -5685, 10, -4 }, { 627, 10, -4 }, { 6867, 10, -4 }, { -8924, 10, -4 }, { -11002, 10, -4 }, { 2467, 10, -3 }, { -20067, 10, -4 }, { 15731, 10, -4 }, { -3669, 10, -4 } }, z { { -6198, 10, -4 }, { 11778, 10, -4 }, { 481, 10, -4 }, { -1888, 10, -4 }, { 2506, 10, -4 }, { -318, 10, -4 }, { 247, 10, -4 }, { -4559, 10, -4 }, { 4123, 10, -4 }, { -3278, 10, -4 }, { 1519, 10, -4 }, { -776, 10, -3 }, { 5044, 10, -4 }, { -3614, 10, -4 }, { -8521, 10, -4 }, { 3903, 10, -4 }, { -591, 10, -3 }, { 6514, 10, -4 }, { 1608, 10, -4 }, { 4323, 10, -4 }, { 3953, 10, -4 }, { -12391, 10, -4 }, { -3017, 10, -4 }, { 13131, 10, -4 }, { -6387, 10, -4 }, { 10131, 10, -4 }, { -10309, 10, -4 }, { 6129, 10, -4 }, { 1641, 10, -4 }, { -1495, 10, -3 }, { -1624, 10, -4 }, { 14728, 10, -4 }, { 7111, 10, -4 }, { -9216, 10, -4 }, { -904, 10, -3 }, { 7424, 10, -4 }, { -18312, 10, -4 }, { -165, 10, -3 }, { 15622, 10, -4 }, { -947, 10, -4 }, { 312, 10, -3 }, { -14652, 10, -4 }, { 7745, 10, -4 }, { -9874, 10, -4 }, { 12406, 10, -4 }, { 13557, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00021D1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 354124, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17203328901119448574", "10299344 5 18408324385073132540", "106641 1 18413669124239200808", "11315181 36 18410575081017373849", "12091667 2 17313103025361243588", "13668630 136 16732985336270326475", "13964095 4 10881399842061534813", "14123256 10 17240482503308648986", "14251764 18 18412263952098857676", "14251764 46 18410573985151451139", "14344974 52 8862651387939880235", "14729087 3 11815898950562846186", "15461852 350 11530489934212122201", "15510794 2 18200876184538864390", "155225 1 11743846854879934779", "15690457 1 17894629258447247002", "15716309 27 18410856576835645589", "1818759 1 18041001730910025866", "18335252 98 18412545389154384334", "20621476 8 11887957649219681080", "21095086 128 18113898248309608274", "21095123 145 17131831005876502926", "21150785 3 14562530678642511962", "21267235 1 18334575742188972340", "21315763 28 18334013887505095372", "21360443 89 17774432898041460591", "22224240 67 17203888574049863591", "23035841 295 18333733533034417695", "232437 2 18408322169540278090", "23559900 14 12468647174640584551", "246663 6 18113901559375796494", "33532 11 18186798038147774962", "4325135 7 9223231849766014226", "59521270 166 16225758598096459999", "59682541 35 18342454859893606650", "636775 8 13045955620750960433", "67123 10 18335139800686814084", "8209 1 10737287936084426588", "9953998 17 17704351087026099575", "9980921 7 12175356778034792699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39398, 10, -2 }, { 329, 10, -1 }, { 126, 10, -2 }, { 85, 10, -2 }, { 6327, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 1063, 10, -2 }, { -94, 10, -1 }, { -201, 10, -2 }, { -1, 10, -2 }, { -66, 10, -2 }, { -2, 10, -2 }, { -22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 776042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 236, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 34, 59, 120, 83, 73, 55, 92, 42, 84, 98, 39, 88, 104, 153, 38, 72, 150, 124, 133, 63, 43, 132, 76, 87, 11, 89, 16, 30, 50, 147, 37, 138, 70, 62, 15, 33, 136, 118, 56, 121, 49, 19, 80, 139, 140, 68, 90, 75, 74, 18, 146, 108, 7, 127, 14, 46, 152, 6, 58, 17, 112, 110, 96, 130, 22, 36, 115, 54, 47, 61, 128, 79, 86, 20, 106, 105, 113, 134, 107, 149, 71, 23, 28, 29, 35, 4, 27, 141, 94, 151, 65, 45, 8, 67, 78, 144, 114, 111, 122, 32, 91, 48, 97, 51, 44, 31, 155, 101, 135, 143, 66, 119, 129, 41, 117, 40, 25, 77, 57, 103, 64, 53, 100, 154, 131, 85, 126, 2, 69, 12, 95, 145, 26, 13, 142, 24, 52, 3, 82, 125, 5, 10, 21, 9, 116, 60, 148, 81, 109, 93, 99, 123, 102 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "12 0.28", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.65", "20 0.63", "3 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 20 anion", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }